BIAdb: A Database for Benzylisoquinoline Alkaloids

Record No. 1 of 3

ID	2896
Name	Papaveraldine
Pubchem ID	5361176
KEGG ID	N/A
Source	Degradation product of papaverine
Type	Unknown
Function	Relaxant
Drug Like Properties	No
Molecular Weight	444.91
Exact mass	444.1452
Molecular formula	C₂₃H₂₅ClN₂O₅
XlogP	N/A
Topological Polar Surface Area	73
H-Bond Donor	1
H-Bond Acceptor	7
Rotational Bond Count	9
IUPAC Name	(E)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]-prop-2-enoxyazanium chloride
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C(C=C1)C(=[NH+]OCC=C)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC.[Cl-]
Isomeric SMILE	COC1=C(C=C(C=C1)/C(=[NH+]OCC=C)/C2=NC=CC3=CC(=C(C=C32)OC)OC)OC.[Cl-]
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 2 of 3

ID	2897
Name	Papaveraldine
Pubchem ID	96932
KEGG ID	N/A
Source	Degradation product of papaverine
Type	Natural
Function	Relaxant
Drug Like Properties	Yes
Molecular Weight	353.37
Exact mass	353.126323
Molecular formula	C₂₀H₁₉NO₅
XlogP	3.7
Topological Polar Surface Area	66.9
H-Bond Donor	0
H-Bond Acceptor	6
Rotational Bond Count	6
IUPAC Name	(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanone
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C(C=C1)C(=O)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records

Record No. 3 of 3

ID	2911
Name	Papaverinol
Pubchem ID	275192
KEGG ID	N/A
Source	Degradation product of papaverine
Type	Unknown
Function	Relaxant
Drug Like Properties	Yes
Molecular Weight	355.38
Exact mass	355.141973
Molecular formula	C₂₀H₂₁NO₅
XlogP	2.8
Topological Polar Surface Area	70
H-Bond Donor	1
H-Bond Acceptor	6
Rotational Bond Count	6
IUPAC Name	(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanol
Structure
SDF file
MOL file
PDB file
Canonical SMILE	COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)O)OC
Isomeric SMILE	N/A
Drugpedia	wiki
References	1. Source 2. Function 3. All Records